3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride

• ChemBase ID: 118460
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C1(Oc2c(OC1C)cccc2)C(=O)Cl
• Canonical SMILES: ClC(=O)C1Oc2ccccc2OC1C
• InChI: InChI=1S/C10H9ClO3/c1-6-9(10(11)12)14-8-5-3-2-4-7(8)13-6/h2-6,9H,1H3
• InChIKey: HZZLMAFZSKHYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride
• IUPAC Traditional name: 3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride
• Synonyms: 3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl chloride

Database IDs

• MDL Number: MFCD16653396
• PubChem SID: 162099109
• PubChem CID: 13723691

CALCULATED PROPERTIES

• Acid pKa: 19.362595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1262226
• LogD (pH = 7.4): 2.1262226
• Log P: 2.1262226
• Molar Refractivity: 51.1226 cm^3
• Polarizability: 20.31358 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.452

Product Information

• Purity: 95+%